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6,9-二甲基-7H-[1,2,4]三唑并[4,3-b][1,2,4]三氮杂卓-8(9H)-酮0.40水合物的晶体结构

Crystal structure of 6,9-dimethyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8(9H)-one 0.40-hydrate.

作者信息

Harmaoui Abdellah, Bouhfid Rachid, Essassi El Mokhtar, Saadi Mohamed, El Ammari Lahcen

机构信息

Laboratoire de Chimie Organique Hétérocyclique URAC 21, Pôle de Compétences Pharmacochimie, Av. Ibn Battouta, BP 1014, Faculté des Sciences, Université Mohammed V, Rabat, Morocco.

Moroccan Foundation for Advanced Science, Innovation and Research (MASCIR), Rabat, Morocco.

出版信息

Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):o1-2. doi: 10.1107/S2056989014025687.

DOI:10.1107/S2056989014025687
PMID:25705477
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4331897/
Abstract

In the mol-ecule of the title compound, C7H9N5O·0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 Å). In the crystal, centrosymmetric dimers are linked by pairs of C-H⋯O hydrogen bonds into dimers, which are further connected via O-H⋯N and C-H⋯N hydrogen bonds, forming a three-dimensional network. The structure contains a partially occupied water mol-ecule lying on a twofold axis with an occupancy factor of 0.4.

摘要

在标题化合物C₇H₉N₅O·0.40H₂O的分子中，七元杂环呈船式构象，而五元三唑环几乎是平面的（均方根偏差 = 0.005 Å）。在晶体中，中心对称的二聚体通过成对的C—H⋯O氢键连接成二聚体，这些二聚体再通过O—H⋯N和C—H⋯N氢键进一步连接，形成三维网络。该结构包含一个位于二重轴上的部分占据的水分子，占据因子为0.4。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7e14/4331897/fd249184cd75/e-71-000o1-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7e14/4331897/34432e929f4b/e-71-000o1-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7e14/4331897/fd249184cd75/e-71-000o1-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7e14/4331897/34432e929f4b/e-71-000o1-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/7e14/4331897/fd249184cd75/e-71-000o1-fig2.jpg

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